(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde

C25H22O4 — CID 1369829

IUPAC(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde
SMILESCOc1ccc(C2=C(C=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC
InChIInChI=1S/C25H22O4/c1-16-8-4-5-9-18(16)24-19-10-6-7-11-21(19)29-25(20(24)15-26)17-12-13-22(27-2)23(14-17)28-3/h4-15,24H,1-3H3/t24-/m0/s1
InChIKeyBNULJCAUAVYODA-DEOSSOPVSA-N
MW386.45 g/mol
LogP5.15
Rot. Bonds5

About (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde

(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde (PubChem CID 1369829) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde
PubChem CID1369829
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde
SMILESCOc1ccc(C2=C(C=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC
InChIInChI=1S/C25H22O4/c1-16-8-4-5-9-18(16)24-19-10-6-7-11-21(19)29-25(20(24)15-26)17-12-13-22(27-2)23(14-17)28-3/h4-15,24H,1-3H3/t24-/m0/s1
InChIKeyBNULJCAUAVYODA-DEOSSOPVSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide
CID 129441354
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide
CID 4070543
1-[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]-N,N-dimethylmethanamine
CID 3456540
(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
CID 1362893
5-[[4-(2-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2865430
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
5-(2,6-dimethylphenyl)-2,3-dimethoxybenzaldehyde
CID 82038968
N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide
CID 620331
3-(3,4-dimethoxyphenyl)-5-[5-(2-methylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole
CID 75286521
N-[(4S)-3-formyl-2-phenyl-4H-chromen-4-yl]-4-methylbenzenesulfonamide
CID 102040404
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547609
2-(4-methoxy-3-methylphenyl)benzaldehyde
CID 54910312

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde?
The IUPAC name of (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde (CID 1369829) is (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde is COc1ccc(C2=C(C=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC.
What is the InChIKey of (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde?
The InChIKey is BNULJCAUAVYODA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22O4/c1-16-8-4-5-9-18(16)24-19-10-6-7-11-21(19)29-25(20(24)15-26)17-12-13-22(27-2)23(14-17)28-3/h4-15,24H,1-3H3/t24-/m0/s1.
What are the key properties of (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde?
(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde has a molecular weight of 386.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 1369829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).